(2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione

C22H28O6 — CID 54720493

IUPAC(2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione
SMILESCC(=O)C[C@H]1C2=C(O)C[C@@H](C[C@H](O)C[C@H]3C=C[C@@H]4C(=O)[C@H](C)C[C@@H]4[C@H]31)OC2=O
InChIInChI=1S/C22H28O6/c1-10-5-16-15(21(10)26)4-3-12-7-13(24)8-14-9-18(25)20(22(27)28-14)17(19(12)16)6-11(2)23/h3-4,10,12-17,19,24-25H,5-9H2,1-2H3/t10-,12-,13-,14-,15+,16+,17-,19+/m1/s1
InChIKeyMLTKAVZDJLQPHH-PFIVFIPQSA-N
MW388.46 g/mol
LogP2.51
Rot. Bonds2

About (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione

(2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione (PubChem CID 54720493) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione.

Molecular Properties

Compound Name(2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione
PubChem CID54720493
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione
SMILESCC(=O)C[C@H]1C2=C(O)C[C@@H](C[C@H](O)C[C@H]3C=C[C@@H]4C(=O)[C@H](C)C[C@@H]4[C@H]31)OC2=O
InChIInChI=1S/C22H28O6/c1-10-5-16-15(21(10)26)4-3-12-7-13(24)8-14-9-18(25)20(22(27)28-14)17(19(12)16)6-11(2)23/h3-4,10,12-17,19,24-25H,5-9H2,1-2H3/t10-,12-,13-,14-,15+,16+,17-,19+/m1/s1
InChIKeyMLTKAVZDJLQPHH-PFIVFIPQSA-N
XLogP2.51
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione
CID 10019526
6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione
CID 72966725
(1S,2S,3R,4R,6R,8R,11R,13S,15R)-6-methyl-2-(2-oxopropyl)-16-oxapentacyclo[13.2.2.01,13.03,11.04,8]nonadec-9-ene-7,17,18-trione
CID 162994219
[(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate
CID 10621141
(3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one
CID 163320392
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid
CID 11781740
2-amino-N-(5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl)propanamide
CID 54686055
(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 166646217
(1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98126498
(1S,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 98474774
(1R,2S,4R,5S,6R)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 124764507

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione?
The IUPAC name of (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione (CID 54720493) is (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione.
What is the SMILES notation for (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione?
The canonical SMILES for (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione is CC(=O)C[C@H]1C2=C(O)C[C@@H](C[C@H](O)C[C@H]3C=C[C@@H]4C(=O)[C@H](C)C[C@@H]4[C@H]31)OC2=O.
What is the InChIKey of (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione?
The InChIKey is MLTKAVZDJLQPHH-PFIVFIPQSA-N. The full InChI is InChI=1S/C22H28O6/c1-10-5-16-15(21(10)26)4-3-12-7-13(24)8-14-9-18(25)20(22(27)28-14)17(19(12)16)6-11(2)23/h3-4,10,12-17,19,24-25H,5-9H2,1-2H3/t10-,12-,13-,14-,15+,16+,17-,19+/m1/s1.
What are the key properties of (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione?
(2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione has a molecular weight of 388.46 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione is sourced from PubChem (CID 54720493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).